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Chemical ID: 4565111
Chemical ID:
4565111
Name [?]:
None
SMILES [?]:
COc1c2ccccc2nc3c1cco3
InChi [?]:
InChI=1/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,5,8,13,14,4,12,9,3,11,10,2,15/rA:15nCOCCCCCCCNCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;d3s11;s12;d13;s11s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.95585 |
Area: | 348.928 |
Solvation: | -2.76735 |
Coulombic: | -21.8944 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 199.205 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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